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738-99-8 molecular structure
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1,4-bis[bis(aziridin-1-yl)phosphoroso]piperazine

ChemBase ID: 53510
Molecular Formular: C12H24N6O2P2
Molecular Mass: 346.305482
Monoisotopic Mass: 346.1435973
SMILES and InChIs

SMILES:
P(=O)(N1CC1)(N1CC1)N1CCN(P(=O)(N2CC2)N2CC2)CC1
Canonical SMILES:
O=P(N1CC1)(N1CC1)N1CCN(CC1)P(=O)(N1CC1)N1CC1
InChI:
InChI=1S/C12H24N6O2P2/c19-21(15-5-6-15,16-7-8-16)13-1-2-14(4-3-13)22(20,17-9-10-17)18-11-12-18/h1-12H2
InChIKey:
RWNNRGBCWXOVAC-UHFFFAOYSA-N

Cite this record

CBID:53510 http://www.chembase.cn/molecule-53510.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-bis[bis(aziridin-1-yl)phosphoroso]piperazine
IUPAC Traditional name
1,4-bis[bis(aziridin-1-yl)phosphoroso]piperazine
Synonyms
1,4-Bis[bis(1-aziridinyl)phosphoryl]piperazine
Dipin
CAS Number
738-99-8
MDL Number
MFCD00405583
PubChem SID
162058273
PubChem CID
96563

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 96563 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.834525  LogD (pH = 7.4) -3.8345006 
Log P -3.8345003  Molar Refractivity 85.4626 cm3
Polarizability 34.9672 Å3 Polar Surface Area 52.66 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Mechanism of Action
Alkylating agent expand Show data source
Application(s)
Cytostatic expand Show data source
Immunosuppressant useful in treatment of cancer of larynx expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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  • • Savin, Yu.I. et al., Khim.-Farm. Zh., 1976, 10, 49; Pharm. Chem. J. (Engl. Transl.), 1976, 10, 1627, (synth, metab)
  • • Chistyakov, V.V. et al., Khim.-Farm. Zh., 1984, 18, 1290; 1985, 19, 599; Pharm. Chem. J. (Engl. Transl.), 1984, 18, 732; 1985, 19, 351, (ms, metab)
  • • Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, BJC250
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PATENTS

PATENTS

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INTERNET

INTERNET

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